In this article, we aim to discuss the existing theories and MD methods to study diffusio-osmosis(phoresis) in a unified framework.
Our first case study is the diffusio-osmotic flow in simple planar geometry.
We first derive the expression for the entropy production for the transport driven by chemical potential gradients, using non-equilibrium thermodynamics.
A crucial step is to construct a consistent set of thermodynamic forces and fluxes, which allows finding the Green-Kubo expressions for the diffusio-osmotic transport coefficient. We perform simulations using Non-Equilibrium molecular dynamics applying microscopic forces that represent the effect of chemical potential gradients. Moreover, we propose an alternative route to derive a theoretical estimate for the diffusio-osmotic flow velocity. Our general expression reduces to the well-known theoretical results by Derjaguin [1]} and Anderson [2]} in the limit of an ideal-dilute solution in the bulk.
